GENERAL INFO

Title: 000219143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -977.209381576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5101 -1.3339 0.2680 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2672 -137.8545 -131.6231 3.2259 1.2839 0.9575

JOB |

Energies

Energy Value Units
SCF Done: -977.209397056 Eh
Zero-point correction 0.321748 Eh
Thermal correction to Energy 0.341268 Eh
Thermal correction to Enthalpy 0.342212 Eh
Thermal correction to Gibbs Free Energy 0.271485 Eh
Sum of electronic and zero-point Energies -976.887649 Eh
Sum of electronic and thermal Energies -976.868129 Eh
Sum of electronic and thermal Enthalpies -976.867185 Eh
Sum of electronic and thermal Free Energies -976.937912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7305 0.9971 0.3844 2.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9191 -135.8911 -131.9598 5.5469 -0.4288 -1.6894

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